ChemSpider 2D Image | Propene | C3H6

Propene

  • Molecular FormulaC3H6
  • Average mass42.080 Da
  • Monoisotopic mass42.046951 Da
  • ChemSpider ID7954

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

115-07-1 [RN]
1-Propen [German] [ACD/IUPAC Name]
1-Propene [ACD/Index Name] [ACD/IUPAC Name]
1-Propène [French] [ACD/IUPAC Name]
271-735-4 [EINECS]
prop-1-ene
Propene [Wiki]
propylene [Wiki]
1,1,2,3,3,3-hexadeuterioprop-1-ene
1517-52-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

182389_ALDRICH [DBID]
295663_ALDRICH [DBID]
427853_ALDRICH [DBID]
427861_ALDRICH [DBID]
427888_ALDRICH [DBID]
427896_ALDRICH [DBID]
428116_ALDRICH [DBID]
428175_ALDRICH [DBID]
428183_ALDRICH [DBID]
452149_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with strong oxidizing agents, strong acids, halogens. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Good ventilation, safety glasses. Remove sources ofignition from the working area. Safety phrases (The meaning of any safety phrases which appear in this section is givenhere.) S9 S16 S33. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      310 (estimated with error: 39) NIST Spectra mainlib_50, replib_61300
      283 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 115071; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      290 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 115071; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      294 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 115071; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      289 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 115071; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 115071; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 150 m; Column type: Capillary; Start T: 20 C; CAS no: 115071; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 19, 1981, 40-45.) NIST Spectra nist ri
      292 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 115071; Active phase: Porapack Q; Data type: Kovats RI; Authors: Ji, Z.; Majors, R.E.; Guthrie, E.J., Review. Porous layer open-tubular capillary columns: preparations, applications, and future directions, J. Chromatogr. A, 842, 1999, 115-142.) NIST Spectra nist ri
      300 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 115071; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      283.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 115071; Active phase: Squalane; Data type: Kovats RI; Authors: Schroder, I.H., Retention Indices of Hydrocarbons up to C14 for the Stationary Phase Squalane, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 3, 1980, 38-44.) NIST Spectra nist ri
      287 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 115071; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 115071; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 115071; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 49(6), 1977, 747-756.) NIST Spectra nist ri
      288 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 115071; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 115071; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      288 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115071; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      290 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 115071; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718., Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 115071; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 115071; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 115071; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 32(6), 1996, 675-684, In original 675-684., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115071; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115071; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 115071; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      283 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 115071; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      292.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 30 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 115071; Active phase: PoraPLOT; Carrier gas: He; Data type: Normal alkane RI; Authors: Ojanpera, I.; Pihlainen, K.; Vuori, E., Identification limits for volatile organic compounds in the blood by purge-and-trap GC/FTIR, J. Anal. Toxicol., 22, 1998, 290-295.) NIST Spectra nist ri
      280 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 20 m; Column type: Packed; CAS no: 115071; Active phase: Apieson L; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Kojima, T.; Fujii, T.; Hosaka, Y., Thermal decomposition products of sterepisomeric polypropylenes, Mass Spectrometry, 28(4), 1980, 335-341.) NIST Spectra nist ri
    • Retention Index (Linear):

      294 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 115071; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      295 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 0 C; End T: 220 C; CAS no: 115071; Active phase: Chromosorb 101; Data type: Linear RI; Authors: Voorhees, K.J.; Hileman, F.D.; Einhorn, I.N., Generation of retention index standards by pyrolysis of hydrocarbons, Anal. Chem., 47(14), 1975, 2385-2389.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.6±0.1 g/cm3
Boiling Point: -47.7±0.0 °C at 760 mmHg
Vapour Pressure: 8476.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 18.4±0.0 kJ/mol
Flash Point: -69.5±9.0 °C
Index of Refraction: 1.348
Molar Refractivity: 15.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.23
ACD/KOC (pH 5.5): 232.81
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.23
ACD/KOC (pH 7.4): 232.81
Polar Surface Area: 0 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 13.6±3.0 dyne/cm
Molar Volume: 73.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -9.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -135.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -185 deg C
    BP  (exp database):  -48 deg C
    VP  (exp database):  8.69E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1162
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.99 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  MCAULIFFE,C (1966)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-001  atm-m3/mole
   Group Method:   1.58E-001  atm-m3/mole
   Exper Database: 1.96E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  0.904  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7275
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1062  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.8047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3730
     BioHC Half-Life (days)     :   2.3603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E+006 Pa (8.69E+003 mm Hg)
  Log Koa (Koawin est  ): 0.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-012 
       Octanol/air (Koa) model:  1.8E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.35E-011 
       Mackay model           :  2.07E-010 
       Octanol/air (Koa) model:  1.44E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4360 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.5E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.663 (BCF = 4.602)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  0.196 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.6639  hours   (39.83 min)
    Half-Life from Model Lake :      61.64  hours   (2.568 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.70  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.41  percent
    Total to Air:               98.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            6.97         1000       
   Water     87.6            360          1000       
   Soil      1.47            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 70.2 hr




                    

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